1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 693875
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C26H30N6O/c1-2-31-13-5-7-20(31)15-27-25(33)22-16-29-32(24(22)18-10-11-18)26-28-14-19-12-9-17-6-3-4-8-21(17)23(19)30-26/h3-4,6,8,14,16,18,20H,2,5,7,9-13,15H2,1H3,(H,27,33)
• InChIKey: LZUVGJZUIYMRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.470345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0779563
• LogD (pH = 7.4): 2.830054
• Log P: 3.9491966
• 摩尔折射率: 130.3715 cm^3
• 极化性: 49.9512 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.91
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5